(2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide

C19H19FN4O2S — CID 7746937

About (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide

(2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide (PubChem CID 7746937) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
• PubChem CID: 7746937
• Molecular Formula: C19H19FN4O2S
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.12
• IUPAC Name: (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
• SMILES: C[C@@H]1CCc2c(sc3nnn([C@@H](C)C(=O)Nc4ccc(F)cc4)c(=O)c23)C1
• InChI: InChI=1S/C19H19FN4O2S/c1-10-3-8-14-15(9-10)27-18-16(14)19(26)24(23-22-18)11(2)17(25)21-13-6-4-12(20)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,21,25)/t10-,11+/m1/s1
• InChIKey: PEMQCCZWIDTINM-MNOVXSKESA-N
• XLogP: 3.32
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?

The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide (CID 7746937) is (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide.

What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?

The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide is C[C@@H]1CCc2c(sc3nnn([C@@H](C)C(=O)Nc4ccc(F)cc4)c(=O)c23)C1.

What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?

The InChIKey is PEMQCCZWIDTINM-MNOVXSKESA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-10-3-8-14-15(9-10)27-18-16(14)19(26)24(23-22-18)11(2)17(25)21-13-6-4-12(20)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,21,25)/t10-,11+/m1/s1.

What are the key properties of (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?

(2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide has a molecular weight of 386.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide is sourced from PubChem (CID 7746937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).